71 citations · 139 across the 9 of their papers we have counts for
9 papers
Adsorption of Phosgene Gas on Pristine and Noble Metal-Doped B12N12 Nanocages: Insights from Density Functional Theory
Shahariar Chowdhury, Mohammad Abdul Matin, Samiran Bhattacharjee +1
This study examines phosgene (COCl2) adsorption on pristine and noble metal-doped (Ag, Au, Pd, Pt) B12N12 nanocages using dispersion-corrected density functional theory [B3LYP-D3(B…
First-principles investigation of structural, mechanical, vibrational, thermal, electronic and optical properties of Na3Bi: a topological Dirac semimetal
Maisha Fahmida, Syed Shovon Mahbub Mahin, Suptajoy Barua +1
Exploring the properties of topological materials has remained an active area of research in condensed matter physics for the past few decades. Here, we present a first-principles…
DFT based insights into elastic, thermophysical, electronic and optical properties of topological insulators XTe5 (X = Zr, Hf)
Syed Shovon Mahbub Mahin, Suptajoy Barua, B. Rahman Rano +2
Transition metal penta-tellurides, ZrTe5 and HfTe5 have been recently drawn a lot of attention due to their fascinating physical properties and for being prominent materials showin…
A detailed first-principles study of the structural, elastic, thermomechanical and optoelectronic properties of binary rare-earth tritelluride NdTe3
Tanbin Chowdhury, B. Rahman Rano, Ishtiaque M. Syed +1
Rare-earth tritellurides (RTe3) are popular for their charge density wave (CDW) phase, magnetotransport properties and pressure induced superconducting state among other features.…
A comparative study of the physical properties of layered transition metal nitride halides MNCl (M = Zr, Hf): DFT based insights
Shaher Azad, B. Rahman Rano, Ishtiaque M. Syed +1
ZrNCl and HfNCl belong to a class of layered transition metal nitride halides MNCl (M= Zr,H). They are from the space group R-3m (No-166) and crystallize in the rhombohedral struct…
An ab initio approach to understand the structural, thermophysical, electronic, and optical properties of binary silicide SrSi2: A double Weyl semimetal
Suptajoy Barua, B. Rahman Rano, Ishtiaque M. Syed +1
A large number of hitherto unexplored elastic, thermophysical, acoustic, and optoelectronic properties of a double Weyl semimetal SrSi2 have been investigated in this study. Densit…
First-principles prediction of pressure dependent mechanical, electronic, optical, and superconducting state properties of NaC6: A potential high-Tc superconductor
Nazmun Sadat Khan, B. Rahman Rano, Ishtiaque M. Syed +2
Very recently carbon-rich NaC6 with sodalite-like structure has been predicted to show superconducting transition temperature above 100 K at relatively low applied (compared to hig…
Elastic, electronic, bonding, and optical properties of WTe2 Weyl semimetal: A comparative investigation with MoTe2 from first principles
B. Rahman Rano, Ishtiaque M. Syed, S. H. Naqib
Td-WTe2 is a topological Weyl semimetal. WTe2 in the orthorhombic structure is stable at room temperature. Elastic, electronic, bonding, and optoelectronic properties of WTe2 have…
Ab initio approach to the elastic, electronic, and optical properties of MoTe2: A topological Weyl semimetal
B. Rahman Rano, Ishtiaque M. Syed, S. H. Naqib
The topological Weyl semimetal MoTe2, in the orthorhombic phase, is an important system both from the point of view of fundamental physics and potential applications. In this study…